methyl 2-(1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate

• ChemBase编号: 493414
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: c1(C(=O)N(CC(=O)OC)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H29ClN2O4/c1-23(14-20(25)27-2)21(26)18-13-15(22)7-8-19(18)28-17-9-11-24(12-10-17)16-5-3-4-6-16/h7-8,13,16-17H,3-6,9-12,14H2,1-2H3
• InChIKey: KQKSCOGFYARIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• 别名: methyl N-{5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6431911
• LogD (pH = 7.4): 0.6951113
• Log P: 2.722997
• 摩尔折射率: 108.9158 cm^3
• 极化性: 42.352814 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6