N,N-dimethyl-4-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 753134
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCN2CC(c3ccccc3)CCC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C27H38N4O/c1-29(2)27(32)23-10-12-26(13-11-23)31-18-14-25(15-19-31)28-16-20-30-17-6-9-24(21-30)22-7-4-3-5-8-22/h3-5,7-8,10-13,24-25,28H,6,9,14-21H2,1-2H3
• InChIKey: PZZWJVCJTUNSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N,N-dimethyl-4-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N,N-dimethyl-4-(4-{[2-(3-phenyl-1-piperidinyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0363278
• LogD (pH = 7.4): 0.7877115
• Log P: 3.3908277
• 摩尔折射率: 134.2425 cm^3
• 极化性: 51.22198 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.97
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7