N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide

• ChemBase编号: 575994
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(N(Cc1c(CN2CCCC2)cccc1)C)CCC1N(C)CCCC1
• Canonical SMILES: CN(C(=O)CCC1CCCCN1C)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C22H35N3O/c1-23-14-6-5-11-21(23)12-13-22(26)24(2)17-19-9-3-4-10-20(19)18-25-15-7-8-16-25/h3-4,9-10,21H,5-8,11-18H2,1-2H3
• InChIKey: SPIBABIHCCHXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(1-methyl-2-piperidinyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7564995
• LogD (pH = 7.4): -0.81410885
• Log P: 2.8160367
• 摩尔折射率: 109.6512 cm^3
• 极化性: 42.61579 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7