N-(3-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide

• ChemBase编号: 839294
• 分子式: C31H32N4O
• 平均质量: 476.61198
• 单一同位素质量: 476.25761166
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NCC(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H32N4O/c36-31(26-14-18-32-19-15-26)34-28-12-7-13-29(22-28)35-20-16-27(17-21-35)33-23-30(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-15,18-19,22,27,30,33H,16-17,20-21,23H2,(H,34,36)
• InChIKey: RLPWWMSTGWSFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• IUPAC传统名: N-(3-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• 别名: N-(3-{4-[(2,2-diphenylethyl)amino]-1-piperidinyl}phenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8794513
• LogD (pH = 7.4): 2.4098687
• Log P: 5.1111712
• 摩尔折射率: 147.9538 cm^3
• 极化性: 56.033916 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.95
• LOG S: -6.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8