2-(cyclohex-1-en-1-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 441729
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H37N3O/c1-30(22-25-12-16-29-17-13-25)27(20-23-8-4-2-5-9-23)26-14-18-31(19-15-26)28(32)21-24-10-6-3-7-11-24/h2,4-5,8-10,12-13,16-17,26-27H,3,6-7,11,14-15,18-22H2,1H3
• InChIKey: MUHPOTPKRQIFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethanone
• 别名: 1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9652774
• LogD (pH = 7.4): 2.1543956
• Log P: 4.380697
• 摩尔折射率: 132.6492 cm^3
• 极化性: 51.329872 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8