N-[(3-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 400886
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: N1(CC(C(=O)NCc2cc(Cl)ccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClN3O/c1-22-10-7-18(8-11-22)23-9-3-5-16(14-23)19(24)21-13-15-4-2-6-17(20)12-15/h2,4,6,12,16,18H,3,5,7-11,13-14H2,1H3,(H,21,24)
• InChIKey: CVXRSZDOPNZLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.109074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9360354
• LogD (pH = 7.4): -0.7736536
• Log P: 2.1912448
• 摩尔折射率: 99.8034 cm^3
• 极化性: 38.93008 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4