N-[(3-chlorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 390261
• 分子式: C19H24ClN3
• 平均质量: 329.86696
• 单一同位素质量: 329.16587546
• SMILES: N(C1CCN(CC1)C)(Cc1cnccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H24ClN3/c1-22-10-7-19(8-11-22)23(15-17-5-3-9-21-13-17)14-16-4-2-6-18(20)12-16/h2-6,9,12-13,19H,7-8,10-11,14-15H2,1H3
• InChIKey: NQKLAZNHFMNDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(3-chlorobenzyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5010378
• LogD (pH = 7.4): 1.0924085
• Log P: 3.052294
• 摩尔折射率: 97.3123 cm^3
• 极化性: 37.951153 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: 3.54
• LOG S: -2.32
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5