methyl 4-{[4-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 497835
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)NCCN(C)C)CC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C21H33N3O3/c1-23(2)15-12-22-20(25)9-6-17-10-13-24(14-11-17)16-18-4-7-19(8-5-18)21(26)27-3/h4-5,7-8,17H,6,9-16H2,1-3H3,(H,22,25)
• InChIKey: UARRPZUKSKJODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-(3-{[2-(dimethylamino)ethyl]amino}-3-oxopropyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 16.01539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9690778
• LogD (pH = 7.4): -0.5785194
• Log P: 2.0597782
• 摩尔折射率: 108.922 cm^3
• 极化性: 42.21567 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8