N-(2-methoxy-6-methylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 762035
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1C(CN2CCCC2)CCCC1)Nc1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCCCC1CN1CCCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-15-8-7-10-17(24-2)18(15)20-19(23)22-13-4-3-9-16(22)14-21-11-5-6-12-21/h7-8,10,16H,3-6,9,11-14H2,1-2H3,(H,20,23)
• InChIKey: JUZBFQMQFJPASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2-methoxy-6-methylphenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.966403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22253767
• LogD (pH = 7.4): 1.333404
• Log P: 3.015088
• 摩尔折射率: 98.2678 cm^3
• 极化性: 37.26904 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4