2-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 673640
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O/c21-18-11-17(12-22-13-18)20(25)23-9-6-19(7-10-23)24-8-5-15-3-1-2-4-16(15)14-24/h1-4,11-13,19H,5-10,14H2
• InChIKey: IYMZRULWDNQHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(5-chloro-3-pyridinyl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6826957
• LogD (pH = 7.4): 0.96581644
• Log P: 2.4487782
• 摩尔折射率: 100.951 cm^3
• 极化性: 38.45972 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2