N-cyclopropyl-3-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}propanamide

• ChemBase编号: 597321
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(c2cc(cc(c2)C)C)CCC(N2CCC(CC2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H37N3O/c1-18-15-19(2)17-23(16-18)27-13-9-22(10-14-27)26-11-7-20(8-12-26)3-6-24(28)25-21-4-5-21/h15-17,20-22H,3-14H2,1-2H3,(H,25,28)
• InChIKey: ZUGWWYXMOPBEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-[1'-(3,5-dimethylphenyl)-1,4'-bipiperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.896863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24619985
• LogD (pH = 7.4): 1.1576887
• Log P: 3.7235174
• 摩尔折射率: 117.5082 cm^3
• 极化性: 45.025543 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.82
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6