3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(pyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 666568
• 分子式: C24H38ClN3O2
• 平均质量: 436.03042
• 单一同位素质量: 435.26525515
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCCN1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCCN1CCCC1
• InChI: InChI=1S/C24H38ClN3O2/c1-24(2,3)18-28-15-9-20(10-16-28)30-22-8-7-19(17-21(22)25)23(29)26-11-6-14-27-12-4-5-13-27/h7-8,17,20H,4-6,9-16,18H2,1-3H3,(H,26,29)
• InChIKey: KXXMVOZWLRVKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[3-(1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.691018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.979167
• LogD (pH = 7.4): -0.053410616
• Log P: 3.6274474
• 摩尔折射率: 125.32 cm^3
• 极化性: 48.62259 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9