[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 538532
• 分子式: C25H32ClN3O2
• 平均质量: 441.99348
• 单一同位素质量: 441.21830496
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32ClN3O2/c26-23-13-25-24(30-18-31-25)12-21(23)17-28(16-20-4-3-9-27-14-20)15-19-7-10-29(11-8-19)22-5-1-2-6-22/h3-4,9,12-14,19,22H,1-2,5-8,10-11,15-18H2
• InChIKey: FTPDNKOOBBJIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.770191
• LogD (pH = 7.4): 1.5121293
• Log P: 4.49083
• 摩尔折射率: 124.3104 cm^3
• 极化性: 48.880615 Å^3
• 极化表面积: 37.83 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: 4.49
• LOG S: -2.29
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7