N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 397242
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1n(ccc1)CCCN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)CCCn1cccn1)CCc1ccccn1
• InChI: InChI=1S/C19H29N5/c1-22(16-9-18-7-2-3-10-20-18)19-8-4-12-23(17-19)13-6-15-24-14-5-11-21-24/h2-3,5,7,10-11,14,19H,4,6,8-9,12-13,15-17H2,1H3
• InChIKey: TUPLPWPJGOYCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-[3-(pyrazol-1-yl)propyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.027639
• LogD (pH = 7.4): -0.49465048
• Log P: 1.7892045
• 摩尔折射率: 109.7091 cm^3
• 极化性: 38.270287 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.93
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8