methyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}butanoate

• ChemBase编号: 600305
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N(C(=O)CCCC(=O)OC)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-29-23(28)10-4-9-22(27)26(18-20-6-5-13-24-16-20)17-19-11-14-25(15-12-19)21-7-2-3-8-21/h5-6,13,16,19,21H,2-4,7-12,14-15,17-18H2,1H3
• InChIKey: QQYZXDOGSDCPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)carbamoyl}butanoate
• 别名: methyl 5-[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.345539
• LogD (pH = 7.4): -0.32028982
• Log P: 2.1812987
• 摩尔折射率: 113.6607 cm^3
• 极化性: 44.617146 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.26
• LOG S: -3.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9