N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 568459
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C1=C(C)OCCO1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N2O4/c1-4-25(23(26)22-18(2)28-13-14-29-22)17-20-8-6-11-24(16-20)12-10-19-7-5-9-21(15-19)27-3/h5,7,9,15,20H,4,6,8,10-14,16-17H2,1-3H3
• InChIKey: QKAICAXVWIDWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2306808
• LogD (pH = 7.4): 0.39520183
• Log P: 1.9319905
• 摩尔折射率: 116.9543 cm^3
• 极化性: 44.65435 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.17
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6