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

• ChemBase编号: 362960
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(OCC)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C23H35N3O2/c1-2-28-22-7-3-5-18(15-22)16-25-13-10-21(11-14-25)26-12-4-6-19(17-26)23(27)24-20-8-9-20/h3,5,7,15,19-21H,2,4,6,8-14,16-17H2,1H3,(H,24,27)
• InChIKey: DZZPTTFYCYNJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5440826
• LogD (pH = 7.4): -0.45915565
• Log P: 2.2519014
• 摩尔折射率: 113.4216 cm^3
• 极化性: 44.387894 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5