[(4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 561560
• 分子式: C19H24ClN3
• 平均质量: 329.86696
• 单一同位素质量: 329.16587546
• SMILES: N1(Cc2c(Cl)cncc2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1ccncc1Cl)C
• InChI: InChI=1S/C19H24ClN3/c1-22(2)13-15-5-7-16(8-6-15)19-4-3-11-23(19)14-17-9-10-21-12-18(17)20/h5-10,12,19H,3-4,11,13-14H2,1-2H3
• InChIKey: MLTCTFXQUXSSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9212277
• LogD (pH = 7.4): 1.4149805
• Log P: 3.4324493
• 摩尔折射率: 97.6151 cm^3
• 极化性: 37.968502 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.94
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5