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

• ChemBase编号: 749919
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(cc2)OC)CCC1)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H33N3O2/c1-27-21-8-4-17(5-9-21)15-24-13-10-20(11-14-24)25-12-2-3-18(16-25)22(26)23-19-6-7-19/h4-5,8-9,18-20H,2-3,6-7,10-16H2,1H3,(H,23,26)
• InChIKey: NRVCPDDLYMREEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.907592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.92729
• LogD (pH = 7.4): -0.8397161
• Log P: 1.8950936
• 摩尔折射率: 108.673 cm^3
• 极化性: 42.544563 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5