4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 335707
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(n(cc(c1)Cl)C)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(cn1C)Cl)C
• InChI: InChI=1S/C22H30ClN3O2/c1-24-16-19(23)13-21(24)22(27)25(2)14-18-5-4-11-26(15-18)12-10-17-6-8-20(28-3)9-7-17/h6-9,13,16,18H,4-5,10-12,14-15H2,1-3H3
• InChIKey: NAEAKXXMQKOGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• 别名: 4-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 极化性: 43.917953 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21255799
• LogD (pH = 7.4): 1.7279384
• Log P: 3.483271
• 摩尔折射率: 115.2687 cm^3

Provided by Chembridge

• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.32