N-cyclopropyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 716624
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(C)cccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1C)NC1CC1
• InChI: InChI=1S/C22H33N3O/c1-17-5-2-3-6-18(17)15-24-13-10-21(11-14-24)25-12-4-7-19(16-25)22(26)23-20-8-9-20/h2-3,5-6,19-21H,4,7-16H2,1H3,(H,23,26)
• InChIKey: XYNPLYZNTKZAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-methylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.900546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8084998
• LogD (pH = 7.4): -0.41658375
• Log P: 2.5661862
• 摩尔折射率: 107.251 cm^3
• 极化性: 41.80613 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.67
• LOG S: -2.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5