N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methylpiperidine-4-carboxamide

• ChemBase编号: 541337
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: C(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O/c1-22-11-8-16(9-12-22)19(24)21-18-3-2-10-23(14-18)13-15-4-6-17(20)7-5-15/h4-7,16,18H,2-3,8-14H2,1H3,(H,21,24)
• InChIKey: QPQIIKKYBMDKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methylpiperidine-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.130108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.349343
• LogD (pH = 7.4): 0.7620844
• Log P: 2.4927404
• 摩尔折射率: 99.7366 cm^3
• 极化性: 38.9295 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: 2.62
• LOG S: -2.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4