1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 409376
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: c1(c(c(CN2CC(CN3CCCCC3)(CC2)O)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C19H29ClN2O3/c1-24-16-7-6-15(17(20)18(16)25-2)12-22-11-8-19(23,14-22)13-21-9-4-3-5-10-21/h6-7,23H,3-5,8-14H2,1-2H3
• InChIKey: YUMRWYOLPKNHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(2-chloro-3,4-dimethoxybenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7618946
• LogD (pH = 7.4): -0.12686935
• Log P: 2.254224
• 摩尔折射率: 101.2415 cm^3
• 极化性: 39.731583 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6