N,N-diethyl-1-(1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 691502
• 分子式: C33H42N4O5
• 平均质量: 574.71038
• 单一同位素质量: 574.31552046
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(C(=O)N(CC)CC)CCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C33H42N4O5/c1-4-34(5-2)30(38)25-12-9-18-36(22-25)31(39)24-11-8-17-35(21-24)28-15-7-14-27-29(28)33(41)37(32(27)40)19-16-23-10-6-13-26(20-23)42-3/h6-7,10,13-15,20,24-25H,4-5,8-9,11-12,16-19,21-22H2,1-3H3
• InChIKey: MZTWTFGIUCLBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carbonyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3330374
• LogD (pH = 7.4): 3.3330767
• Log P: 3.3330772
• 摩尔折射率: 163.6551 cm^3
• 极化性: 61.503944 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.34
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6