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

• ChemBase编号: 458413
• 分子式: C22H34ClN3O4
• 平均质量: 439.97606
• 单一同位素质量: 439.22378426
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C22H34ClN3O4/c1-16(5-8-21(27)29-4)26-12-9-18(10-13-26)30-20-7-6-17(15-19(20)23)22(28)24-11-14-25(2)3/h6-7,15-16,18H,5,8-14H2,1-4H3,(H,24,28)
• InChIKey: MMXHDIFUPOWSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]pentanoate
• IUPAC传统名: methyl 4-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]pentanoate
• 别名: methyl 4-{4-[2-chloro-4-({[2-(dimethylamino)ethyl]amino}carbonyl)phenoxy]-1-piperidinyl}pentanoate

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5345721
• LogD (pH = 7.4): -0.016845101
• Log P: 2.1055126
• 摩尔折射率: 119.4982 cm^3
• 极化性: 46.461155 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9