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

• ChemBase编号: 741055
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(ccc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)C)NC1CC1
• InChI: InChI=1S/C22H33N3O/c1-17-4-2-5-18(14-17)15-24-12-9-21(10-13-24)25-11-3-6-19(16-25)22(26)23-20-7-8-20/h2,4-5,14,19-21H,3,6-13,15-16H2,1H3,(H,23,26)
• InChIKey: RFHWOSGONSSSBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.895778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6708493
• LogD (pH = 7.4): -0.32793233
• Log P: 2.5661862
• 摩尔折射率: 107.251 cm^3
• 极化性: 41.805904 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: 2.72
• LOG S: -2.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5