4-hydroxy-N-(3-methoxy-4-methylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 550045
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-15-5-6-16(13-17(15)25-2)20-18(23)22-11-7-19(24,8-12-22)14-21-9-3-4-10-21/h5-6,13,24H,3-4,7-12,14H2,1-2H3,(H,20,23)
• InChIKey: KMGQIENOXQOHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(3-methoxy-4-methylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-methoxy-4-methylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-(3-methoxy-4-methylphenyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.345415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0845068
• LogD (pH = 7.4): -0.98274374
• Log P: 1.3467832
• 摩尔折射率: 100.0695 cm^3
• 极化性: 37.893173 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4