N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thian-4-amine

• ChemBase编号: 641726
• 分子式: C25H35N3S
• 平均质量: 409.6305
• 单一同位素质量: 409.25516914
• SMILES: N(Cc1cnccc1)(CC1CCN(Cc2c(C)cccc2)CC1)C1CCSCC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C1CCSCC1)Cc1cccnc1
• InChI: InChI=1S/C25H35N3S/c1-21-5-2-3-7-24(21)20-27-13-8-22(9-14-27)18-28(25-10-15-29-16-11-25)19-23-6-4-12-26-17-23/h2-7,12,17,22,25H,8-11,13-16,18-20H2,1H3
• InChIKey: XFJNAKOWWMVMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thian-4-amine
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thian-4-amine
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.558143
• LogD (pH = 7.4): -0.33607665
• Log P: 4.274932
• 摩尔折射率: 126.8198 cm^3
• 极化性: 49.446 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.27
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7