methyl 4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoate

• ChemBase编号: 572250
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(C(=O)OC)cc2)CC1)C1CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H35N3O2/c1-31-26(30)24-10-8-21(9-11-24)18-28(20-23-5-4-14-27-17-23)19-22-12-15-29(16-13-22)25-6-2-3-7-25/h4-5,8-11,14,17,22,25H,2-3,6-7,12-13,15-16,18-20H2,1H3
• InChIKey: OLRYPHVQWUVBMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 125.764 cm^3
• 极化性: 48.989285 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8969042
• LogD (pH = 7.4): 0.61533433
• Log P: 4.267029

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.41