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

• ChemBase编号: 576917
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3)OC)O)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H33N3O3/c1-28-21-7-4-16(13-20(21)26)14-24-11-8-19(9-12-24)25-10-2-3-17(15-25)22(27)23-18-5-6-18/h4,7,13,17-19,26H,2-3,5-6,8-12,14-15H2,1H3,(H,23,27)
• InChIKey: QNCLRRCKXTVPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7095869
• LogD (pH = 7.4): -1.0242318
• Log P: 0.9013951
• 摩尔折射率: 110.6539 cm^3
• 极化性: 43.146633 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.1
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5