{1-[1-(3-chloro-4-ethoxybenzoyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 425335
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)Cl)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C20H29ClN2O3/c1-2-26-19-6-5-16(12-18(19)21)20(25)23-9-3-4-17(13-23)22-10-7-15(14-24)8-11-22/h5-6,12,15,17,24H,2-4,7-11,13-14H2,1H3
• InChIKey: AEZRBXAXVCVNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-chloro-4-ethoxybenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(3-chloro-4-ethoxybenzoyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(3-chloro-4-ethoxybenzoyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5787702
• LogD (pH = 7.4): 1.1630504
• Log P: 2.337289
• 摩尔折射率: 104.719 cm^3
• 极化性: 40.367683 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5