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

• ChemBase编号: 818180
• 分子式: C29H35N5O
• 平均质量: 469.6211
• 单一同位素质量: 469.28416077
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(CC2)NCCN2CC(CC2)c2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C29H35N5O/c35-29(24-8-5-14-30-21-24)32-27-9-4-10-28(20-27)34-17-12-26(13-18-34)31-15-19-33-16-11-25(22-33)23-6-2-1-3-7-23/h1-10,14,20-21,25-26,31H,11-13,15-19,22H2,(H,32,35)
• InChIKey: MKRPCQBZRKTOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N-[3-(4-{[2-(3-phenyl-1-pyrrolidinyl)ethyl]amino}-1-piperidinyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0006957
• LogD (pH = 7.4): 0.8980558
• Log P: 3.522479
• 摩尔折射率: 144.1463 cm^3
• 极化性: 54.577747 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.28
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8