1-[4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 359647
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3cc(c(cc3)OC)OC)cc2)CC(O)CCC1
• Canonical SMILES: COc1cc(CCNC2CCN(CC2)c2ccc(cc2)C(=O)N2CCCC(C2)O)ccc1OC
• InChI: InChI=1S/C27H37N3O4/c1-33-25-10-5-20(18-26(25)34-2)11-14-28-22-12-16-29(17-13-22)23-8-6-21(7-9-23)27(32)30-15-3-4-24(31)19-30/h5-10,18,22,24,28,31H,3-4,11-17,19H2,1-2H3
• InChIKey: YDJSTZQHLDSADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 1-[4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• 别名: 1-[4-(4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72806287
• LogD (pH = 7.4): -0.10497848
• Log P: 2.4962945
• 摩尔折射率: 135.3123 cm^3
• 极化性: 51.639057 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 2.32
• LOG S: -4.99
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6