N-(cyclopropylmethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-propylbenzamide

• ChemBase编号: 347793
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(N(CC1CC1)CCC)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C23H34N2O4/c1-3-13-25(17-18-4-5-18)23(27)19-6-8-20(9-7-19)29-21-10-14-24(15-11-21)22(26)12-16-28-2/h6-9,18,21H,3-5,10-17H2,1-2H3
• InChIKey: TWRWWLLCJNPDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-propylbenzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-propylbenzamide
• 别名: N-(cyclopropylmethyl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-propylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.090066
• LogD (pH = 7.4): 2.0900662
• Log P: 2.0900662
• 摩尔折射率: 113.4827 cm^3
• 极化性: 43.751602 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.52
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7