1-[(4-chlorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine

• ChemBase编号: 852812
• 分子式: C21H34ClN3O
• 平均质量: 379.96716
• 单一同位素质量: 379.2390404
• SMILES: N1(Cc2ccc(Cl)cc2)CC(NCC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H34ClN3O/c1-21(2,17-24-10-12-26-13-11-24)16-23-20-4-3-9-25(15-20)14-18-5-7-19(22)8-6-18/h5-8,20,23H,3-4,9-17H2,1-2H3
• InChIKey: XNINVBYWUOIZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine
• 别名: 1-(4-chlorobenzyl)-N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67414594
• LogD (pH = 7.4): 0.93487275
• Log P: 3.4516273
• 摩尔折射率: 110.0594 cm^3
• 极化性: 43.629784 Å^3
• 极化表面积: 27.74 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: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -1.54
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 7