[(2-chloro-4-fluorophenyl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 828704
• 分子式: C24H31ClFN3
• 平均质量: 415.9744432
• 单一同位素质量: 415.21905391
• SMILES: N1(CCC(CN(Cc2c(cc(cc2)F)Cl)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H31ClFN3/c25-24-14-22(26)8-7-21(24)18-28(17-20-4-3-11-27-15-20)16-19-9-12-29(13-10-19)23-5-1-2-6-23/h3-4,7-8,11,14-15,19,23H,1-2,5-6,9-10,12-13,16-18H2
• InChIKey: HCZKBISMHMNDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-fluorophenyl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-chloro-4-fluorophenyl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-chloro-4-fluorobenzyl)[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33275014
• LogD (pH = 7.4): 1.992413
• Log P: 5.0102987
• 摩尔折射率: 118.7599 cm^3
• 极化性: 46.072704 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.59
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7