methyl({2-phenyl-1-[1-(thian-4-yl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 837858
• 分子式: C25H35N3S
• 平均质量: 409.6305
• 单一同位素质量: 409.25516914
• SMILES: N1(CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1CCSCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C1CCSCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H35N3S/c1-27(20-22-7-13-26-14-8-22)25(19-21-5-3-2-4-6-21)23-9-15-28(16-10-23)24-11-17-29-18-12-24/h2-8,13-14,23-25H,9-12,15-20H2,1H3
• InChIKey: KAEHPHBRWBFCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.70927
• LogD (pH = 7.4): -0.5760022
• Log P: 4.1099386
• 摩尔折射率: 126.2038 cm^3
• 极化性: 49.44845 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: 3.45
• LOG S: -3.47
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7