N-[4-(3-methoxyphenyl)phenyl]-1-(1-propylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 364770
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCC)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C27H37N3O2/c1-3-15-29-17-13-25(14-18-29)30-16-5-7-23(20-30)27(31)28-24-11-9-21(10-12-24)22-6-4-8-26(19-22)32-2/h4,6,8-12,19,23,25H,3,5,7,13-18,20H2,1-2H3,(H,28,31)
• InChIKey: CMGGAJCRTYIQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(1-propylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(1-propylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1'-propyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3255461
• LogD (pH = 7.4): 1.1292853
• Log P: 4.24918
• 摩尔折射率: 132.8164 cm^3
• 极化性: 52.426327 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: 4.94
• LOG S: -4.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4