3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 689878
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O3S/c1-25(15-12-19-7-3-4-13-24-19)22(27)11-8-18-6-5-14-26(16-18)23(28)21-10-9-20(30-21)17-29-2/h3-4,7,9-10,13,18H,5-6,8,11-12,14-17H2,1-2H3
• InChIKey: ZRPDEMHCKZEIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3982916
• LogD (pH = 7.4): 2.4416807
• Log P: 2.442265
• 摩尔折射率: 118.9004 cm^3
• 极化性: 45.6515 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -4.6
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8