N-(cyclohex-3-en-1-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 537274
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N(C1CCN(CC1)C)(Cc1ccncc1)CC1CC=CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccncc1)CC1CCC=CC1
• InChI: InChI=1S/C19H29N3/c1-21-13-9-19(10-14-21)22(15-17-5-3-2-4-6-17)16-18-7-11-20-12-8-18/h2-3,7-8,11-12,17,19H,4-6,9-10,13-16H2,1H3
• InChIKey: YXELGGXCJOVLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-3-en-1-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(cyclohex-3-en-1-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-(3-cyclohexen-1-ylmethyl)-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5999537
• LogD (pH = 7.4): -0.5635059
• Log P: 2.4761379
• 摩尔折射率: 94.7565 cm^3
• 极化性: 36.61308 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5