N-(3-{4-[(3,3-diphenylpropyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 488329
• 分子式: C30H35N3O
• 平均质量: 453.6184
• 单一同位素质量: 453.27801276
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCC(c2ccccc2)c2ccccc2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35N3O/c34-30(25-14-15-25)32-27-12-7-13-28(22-27)33-20-17-26(18-21-33)31-19-16-29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,22,25-26,29,31H,14-21H2,(H,32,34)
• InChIKey: BDNGSMBNKBKLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(3,3-diphenylpropyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(3-{4-[(3,3-diphenylpropyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• 别名: N-(3-{4-[(3,3-diphenylpropyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9453125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3876903
• LogD (pH = 7.4): 2.8718188
• Log P: 5.6210804
• 摩尔折射率: 141.5174 cm^3
• 极化性: 54.002956 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.95
• LOG S: -7.22
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9